1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2,5,5-trimethylmorpholin-4-yl]propan-1-one

C19H28N2O2 — CID 99827345

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2,5,5-trimethylmorpholin-4-yl]propan-1-one
SMILESC[C@H]1CN(CCC(=O)N2CCc3ccccc3C2)C(C)(C)CO1
InChIInChI=1S/C19H28N2O2/c1-15-12-21(19(2,3)14-23-15)11-9-18(22)20-10-8-16-6-4-5-7-17(16)13-20/h4-7,15H,8-14H2,1-3H3/t15-/m0/s1
InChIKeyKNPKRWIDSIOFFW-HNNXBMFYSA-N
MW316.44 g/mol
LogP2.46
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2,5,5-trimethylmorpholin-4-yl]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2,5,5-trimethylmorpholin-4-yl]propan-1-one (PubChem CID 99827345) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2,5,5-trimethylmorpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2,5,5-trimethylmorpholin-4-yl]propan-1-one
PubChem CID99827345
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2,5,5-trimethylmorpholin-4-yl]propan-1-one
SMILESC[C@H]1CN(CCC(=O)N2CCc3ccccc3C2)C(C)(C)CO1
InChIInChI=1S/C19H28N2O2/c1-15-12-21(19(2,3)14-23-15)11-9-18(22)20-10-8-16-6-4-5-7-17(16)13-20/h4-7,15H,8-14H2,1-3H3/t15-/m0/s1
InChIKeyKNPKRWIDSIOFFW-HNNXBMFYSA-N
XLogP2.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2,5,5-trimethylmorpholin-4-yl]propan-1-one with MolForge

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Related Compounds

methyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 13560678
ethyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 13560681
2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 14107035
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide
CID 14107038
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N,3-dimethylbutanamide
CID 14107044
2-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)-5-(2-(2,6-dimethylmorpholino)-2-oxoethoxy)-4H-pyran-4-one
CID 18575719
N-ethyl-1'-(2-methylbenzyl)-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide
CID 24793902
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]acetamide
CID 32718395
4-acetyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one
CID 76684722
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(oxan-4-yl)piperazin-2-one
CID 76684724
4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one
CID 76684725
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]morpholin-3-one
CID 76684827

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2,5,5-trimethylmorpholin-4-yl]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2,5,5-trimethylmorpholin-4-yl]propan-1-one (CID 99827345) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2,5,5-trimethylmorpholin-4-yl]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2,5,5-trimethylmorpholin-4-yl]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2,5,5-trimethylmorpholin-4-yl]propan-1-one is C[C@H]1CN(CCC(=O)N2CCc3ccccc3C2)C(C)(C)CO1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2,5,5-trimethylmorpholin-4-yl]propan-1-one?
The InChIKey is KNPKRWIDSIOFFW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-15-12-21(19(2,3)14-23-15)11-9-18(22)20-10-8-16-6-4-5-7-17(16)13-20/h4-7,15H,8-14H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2,5,5-trimethylmorpholin-4-yl]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2,5,5-trimethylmorpholin-4-yl]propan-1-one has a molecular weight of 316.44 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2,5,5-trimethylmorpholin-4-yl]propan-1-one is sourced from PubChem (CID 99827345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).